Fluorescence properties of organic dyes: quantum chemical studies on the green/blue neutral and protonated DMA-DPH emitters in polymer matrices

文献信息

发布日期 2011-10-25
DOI 10.1039/C1CP22499A
影响因子 3.676
作者

Ioannis S. K. Kerkines, Ioannis D. Petsalakis, Panagiotis Argitis, Giannoula Theodorakopoulos


查看原文

摘要

The absorption and fluorescence spectra of the green emitter DMA-DPH {1-[4-(dimethylamino)phenyl]-6-phenylhexa-1,3,5-triene} and its protonated blue-emitter form have been studied theoretically through time-dependent density functional theory (TD-DFT) and resolution-of-identity 2nd order perturbative coupled cluster (RI-CC2) calculations with basis sets up to augmented triple-ΞΆ quality, in the gas phase and in solvents of different polarity. These systems dispersed in a polymer matrix are of interest for applications in organic light emitting diode devices (OLEDs). Calculations show that the observed absorption and emission spectra correspond to transitions between the S0 and S1 states, in both systems. The nature and characteristics of these transitions are discussed. Excellent agreement with experimental data is obtained, both for absorption and emission, provided that the state-specific polarized continuum model (SS-PCM) method is employed for the inclusion of the solvent.

相关文献

Hydroxyl group-directed, tartaric acid-catalyzed synthesis of meta-functionalized aryl ethers and phenols through domino conjugate addition/aromatization of para-quinols

Guo-Shu Chen, Jia-Hui Li, Shu-Jie Chen, Wen-Xia Lin, Hai Ren, Dong-Sheng Deng, Yun-Lin Liu

2021-10-02 Research Article

DOI: 10.1039/D1QO01078F

Gold-catalysed synthesis of phosphonate-substituted oxetan-3-ones – an easy access to highly strained HWE reagents

Shaista Tahir, Jonas F. Wunsch, Matthias Rudolph, Frank Rominger

2021-11-12 Research Article

DOI: 10.1039/D1QO01214B

Gold self-relay catalysis for accessing functionalized cyclopentenones bearing an all-carbon quaternary stereocenter

Fan-Tao Meng, Jing-Long Chen, Xiao-Yan Qin, Tian-Shu Zhang, Shu-Jiang Tu, Bo Jiang, Wen-Juan Hao

2021-11-18 Research Article

DOI: 10.1039/D1QO01313K

Chelation-assisted C–N cross-coupling of phosphinamides and aryl boronic acids with copper powder at room temperature

Yao Peng, Jian Lei, Renhua Qiu, Lingteng Peng, Chak-Tong Au, Shuang-Feng Yin

2018-05-10 Communication

DOI: 10.1039/C8OB00907D

Activation of disulfide bond cleavage triggered by hydrophobization and lipophilization of functionalized dihydroasparagusic acid

Fuyuhiko Inagaki, Miyuki Momose, Naoya Maruyama, Kenkyo Matsuura, Tsukasa Matsunaga, Chisato Mukai

2018-05-24 Paper

DOI: 10.1039/C8OB01055B

Synthesis of functionalized diarylbenzofurans via Ru-catalyzed C–H activation and cyclization under air: rapid access to the polycyclic scaffold of diptoindonesin G

Lufeng Ouyang, Zhigeng Lin, Shiqi Li, Baoyin Chen, Jidan Liu, Wen-Jing Shi, Liyao Zheng

2021-11-04 Research Article

DOI: 10.1039/D1QO01242H

Ruthenium-catalyzed C–H allylation of arenes with allylic amines

Rui Yan

2018-05-07 Paper

DOI: 10.1039/C8OB00723C

Palladium-catalysed stereoselective [3 + 2] annulation of vinylethylene carbonates and tryptanthrin-based ketones

Qing-Zhu Li, Jun-Long Li, Bin Zhang, Zhen Dai, Ke Xie, Rong Zeng, Liang Zou, Xiang Zhang

2021-11-22 Research Article

DOI: 10.1039/D1QO01543E

Palladium mediated deallylation in fully aqueous conditions for native chemical ligation at aspartic and glutamic acid sites

Muhammad Jbara, Emad Eid, Ashraf Brik

2018-05-07 Communication

DOI: 10.1039/C8OB00890F

您可能还喜欢

化合物问答

如何处理含有8-氯咪唑并[1,2-A]吡嗪(CAS号:69214-33-1)的废料?

处理含有8-氯咪唑并[1,2-A]吡嗪的废料时,应首先将其收集并进行化学回收或降解。如果无法回收,需采用安全的化学处理方法,如中和、氧化还原或沉淀。处理过程中需...

69214-33-18-chloroimidazo[1,2-...
化合物问答

Calhex 231 hydrochloride(CAS号:2387505-78-2)适用哪些法规指南?

Calhex 231 hydrochloride 需要遵循《全球化学品统一分类和标签制度》(GHS)的分类和标签要求,以及欧盟的《化学品注册、评估、授权和限制条...

2387505-78-24-Chloro-N-[(1S,2S)-...
化合物问答

11-Beta,17-alpha,21-三羟基-5-beta-孕烯-3,20-二酮(CAS号:1482-50-4)的物理化学性质是什么?

11-Beta,17-alpha,21-三羟基-5-beta-孕烯-3,20-二酮是一种无色结晶性粉末,分子量为372.45 g/mol。该化合物在水中的溶解度...

1482-50-45β-Dihydrocortisol
化合物问答

处理5-异丙基-1,3,4-恶二唑-2-羧酸(CAS号:944907-13-5)时应注意哪些实验室安全事项?

处理5-异丙基-1,3,4-恶二唑-2-羧酸时应注意以下安全事项:穿戴适当的个人防护装备,包括实验室外套、手套和护目镜;操作应在通风橱中进行,以减少吸入或接触有...

944907-13-55-Isopropyl-1,3,4-ox...
化合物问答

benzyl 3-bromopropanoate(CAS号:90841-55-7)安全吗?

Benzyl 3-bromopropanoate属于有毒物质,吸入、摄入或皮肤接触均可能对人体造成伤害。操作时应佩戴防护眼镜、口罩和手套,避免吸入蒸汽和直接接触...

90841-55-7Benzyl 3-bromopropan...
化合物问答

什么是(R)-N-苄氧羰基-3,4-二氢-1H-异喹啉羧酸(CAS号:151004-88-5)?

(R)-N-苄氧羰基-3,4-二氢-1H-异喹啉羧酸是一种含有苄氧羰基和异喹啉环结构的化合物,分子式为C17H15NO3。它是一种有机化合物,具有一定的生物活性...

151004-88-5(1R)-2-[(Benzyloxy)c...
化合物问答

在合成中是否有1-苄基吡啶嗡-3-羧酸盐(CAS号:15990-43-9)的替代品?

可以考虑使用1-苄基吡啶-3-羧酸盐作为1-苄基吡啶嗡-3-羧酸盐的替代品。此外,还可以探索其他类似物,如1-苄基吡啶-3-氨基甲酸酯等。具体的替代品选择需根据...

15990-43-91-Benzyl-3-pyridiniu...
化合物问答

(2,6-二甲基吡啶-3-基)甲醇(CAS号:582303-10-4)安全吗?

(2,6-二甲基吡啶-3-基)甲醇在使用时需注意安全,应避免吸入其蒸汽,接触皮肤和眼睛。操作应在通风良好的环境中进行,佩戴适当的个人防护装备。

582303-10-4(2,6-Dimethyl-3-pyri...
化合物问答

5-溴-2-乙烯基吡啶(CAS号:226883-52-9)的物理化学性质是什么?

5-溴-2-乙烯基吡啶是一种有机化合物,外观为白色固体,具有良好的结晶性。分子量约为190.03 g/mol。它的溶解性在水中较差,但在有机溶剂如二氯甲烷、甲醇...

226883-52-95-Bromo-2-vinylpyrid...
化合物问答

2-羟基-3-硝基-5-甲基吡啶(CAS号:7464-14-4)应用于哪些行业?

2-羟基-3-硝基-5-甲基吡啶主要应用于医药、聚合物和半导体行业。在医药领域,它可以用作合成其他药物的中间体。在聚合物领域,它可以作为功能性单体参与聚合反应,...

7464-14-45-Methyl-3-nitro-2(1...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐化合物

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。